N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide

C8H7NO4 — CID 15923571

IUPACN-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
SMILESCC(=O)NC1=CC(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C8H7NO4/c1-3(10)9-4-2-5(11)7-8(13-7)6(4)12/h2,7-8H,1H3,(H,9,10)/t7-,8+/m0/s1
InChIKeySVPVFHOMNSKSOU-JGVFFNPUSA-N
MW181.15 g/mol
LogP-1.07
Rot. Bonds1

About N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide

N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide (PubChem CID 15923571) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
PubChem CID15923571
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC NameN-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
SMILESCC(=O)NC1=CC(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C8H7NO4/c1-3(10)9-4-2-5(11)7-8(13-7)6(4)12/h2,7-8H,1H3,(H,9,10)/t7-,8+/m0/s1
InChIKeySVPVFHOMNSKSOU-JGVFFNPUSA-N
XLogP-1.07
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The IUPAC name of N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide (CID 15923571) is N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide.
What is the SMILES notation for N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The canonical SMILES for N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide is CC(=O)NC1=CC(=O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
The InChIKey is SVPVFHOMNSKSOU-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H7NO4/c1-3(10)9-4-2-5(11)7-8(13-7)6(4)12/h2,7-8H,1H3,(H,9,10)/t7-,8+/m0/s1.
What are the key properties of N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide?
N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide has a molecular weight of 181.15 g/mol, XLogP of -1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide is sourced from PubChem (CID 15923571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).